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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP1-SP-Me MECP1-s-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.24684059; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP2-SP-Me MECP2-t-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.25926275; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations/MECP1-SP-Me MECP-t-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.24714256; Eh
	19-Jul-2017	/Methyl_substituent_(R=Me)/Single_Point_Calculations TS7-SP-Me	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	LANL2DZ; 6-311++G(d,p)	-2234.25492151; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H) I4-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48120589; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H) I5-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ; 6-31G(d)	-2194.48386748; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H) TS6_H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.50691896; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I0ad-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.87027189; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H)/Single_Points_Calculations 3I1-SP-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ; 6-311++G(d,p)	-2194.92251890; Eh
	19-Jul-2017	/Hydrogen_substituent_(R=H) TS7-H	Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ; 6-31G(d)	-2194.47457262; Eh

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